3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid

C20H16FN3O4 — CID 73297003

IUPAC3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)CN3CCCC3=O)c3ccccc23)c(F)c1
InChIInChI=1S/C20H16FN3O4/c21-15-10-12(20(27)28)7-8-13(15)19-14-4-1-2-5-16(14)24(22-19)18(26)11-23-9-3-6-17(23)25/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,27,28)
InChIKeyFEMMZTXFLFEFMF-UHFFFAOYSA-N
MW381.36 g/mol
LogP2.80
Rot. Bonds4

About 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid

3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid (PubChem CID 73297003) has the molecular formula C20H16FN3O4 and a molecular weight of 381.36 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid
PubChem CID73297003
Molecular FormulaC20H16FN3O4
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)CN3CCCC3=O)c3ccccc23)c(F)c1
InChIInChI=1S/C20H16FN3O4/c21-15-10-12(20(27)28)7-8-13(15)19-14-4-1-2-5-16(14)24(22-19)18(26)11-23-9-3-6-17(23)25/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,27,28)
InChIKeyFEMMZTXFLFEFMF-UHFFFAOYSA-N
XLogP2.80
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid (CID 73297003) is 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(C(=O)CN3CCCC3=O)c3ccccc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid?
The InChIKey is FEMMZTXFLFEFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4/c21-15-10-12(20(27)28)7-8-13(15)19-14-4-1-2-5-16(14)24(22-19)18(26)11-23-9-3-6-17(23)25/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,27,28).
What are the key properties of 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid?
3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid has a molecular weight of 381.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]indazol-3-yl]benzoic acid is sourced from PubChem (CID 73297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).